formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane

C44H91NO5 — CID 170754942

IUPACformic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
SMILESCCCCCC(C)CCCCCCCCN(CCO)CCCCCCCC=O.CCCCCCCCC(CCCCCCCC)OC.O=CO
InChIInChI=1S/C25H51NO2.C18H38O.CH2O2/c1-3-4-13-18-25(2)19-14-9-5-6-10-15-20-26(22-24-28)21-16-11-7-8-12-17-23-27;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;2-1-3/h23,25,28H,3-22,24H2,1-2H3;18H,4-17H2,1-3H3;1H,(H,2,3)
InChIKeyQNSWRPGPYZEPKM-UHFFFAOYSA-N
MW714.21 g/mol
LogP12.97
Rot. Bonds38

About formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane

formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane (PubChem CID 170754942) has the molecular formula C44H91NO5 and a molecular weight of 714.21 g/mol. Its IUPAC name is formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane.

Molecular Properties

Compound Nameformic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
PubChem CID170754942
Molecular FormulaC44H91NO5
Molecular Weight714.21 g/mol
Exact Mass713.69
IUPAC Nameformic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
SMILESCCCCCC(C)CCCCCCCCN(CCO)CCCCCCCC=O.CCCCCCCCC(CCCCCCCC)OC.O=CO
InChIInChI=1S/C25H51NO2.C18H38O.CH2O2/c1-3-4-13-18-25(2)19-14-9-5-6-10-15-20-26(22-24-28)21-16-11-7-8-12-17-23-27;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;2-1-3/h23,25,28H,3-22,24H2,1-2H3;18H,4-17H2,1-3H3;1H,(H,2,3)
InChIKeyQNSWRPGPYZEPKM-UHFFFAOYSA-N
XLogP12.97
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.21
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
8-[3-aminopropyl(8-oxooctyl)amino]octanal;9-methoxyheptadecane;3-methoxyundecane
CID 156709958
decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 166923339
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
8-[2-hydroxyethyl(6-hydroxyheptyl)amino]octanal
CID 170759309
9-[heptyl(4-hydroxybutyl)amino]nonanal
CID 170023056
acetaldehyde;8-[3-hydroxypropyl(octyl)amino]octanal;2-methoxybutane
CID 168924738
2-[2-(didodecylamino)ethyl-dodecylamino]ethanol;formic acid
CID 145342433
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
5-(didecylamino)pentanal
CID 162037939

Frequently Asked Questions

What is the IUPAC name of formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane?
The IUPAC name of formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane (CID 170754942) is formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane.
What is the SMILES notation for formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane?
The canonical SMILES for formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane is CCCCCC(C)CCCCCCCCN(CCO)CCCCCCCC=O.CCCCCCCCC(CCCCCCCC)OC.O=CO.
What is the InChIKey of formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane?
The InChIKey is QNSWRPGPYZEPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2.C18H38O.CH2O2/c1-3-4-13-18-25(2)19-14-9-5-6-10-15-20-26(22-24-28)21-16-11-7-8-12-17-23-27;1-4-6-8-10-12-14-16-18(19-3)17-15-13-11-9-7-5-2;2-1-3/h23,25,28H,3-22,24H2,1-2H3;18H,4-17H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane?
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane has a molecular weight of 714.21 g/mol, XLogP of 12.97, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane is sourced from PubChem (CID 170754942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).